(2-hydroxyphenyl) 6-chloro-2,2-difluoro-1,3-benzodioxole-5-carboxylate

C14H7ClF2O5 — CID 68818087

IUPAC(2-hydroxyphenyl) 6-chloro-2,2-difluoro-1,3-benzodioxole-5-carboxylate
SMILESO=C(Oc1ccccc1O)c1cc2c(cc1Cl)OC(F)(F)O2
InChIInChI=1S/C14H7ClF2O5/c15-8-6-12-11(21-14(16,17)22-12)5-7(8)13(19)20-10-4-2-1-3-9(10)18/h1-6,18H
InChIKeyRZHUZRJGQXHGRK-UHFFFAOYSA-N
MW328.65 g/mol
LogP3.59
Rot. Bonds2

About (2-hydroxyphenyl) 6-chloro-2,2-difluoro-1,3-benzodioxole-5-carboxylate

(2-hydroxyphenyl) 6-chloro-2,2-difluoro-1,3-benzodioxole-5-carboxylate (PubChem CID 68818087) has the molecular formula C14H7ClF2O5 and a molecular weight of 328.65 g/mol. Its IUPAC name is (2-hydroxyphenyl) 6-chloro-2,2-difluoro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name(2-hydroxyphenyl) 6-chloro-2,2-difluoro-1,3-benzodioxole-5-carboxylate
PubChem CID68818087
Molecular FormulaC14H7ClF2O5
Molecular Weight328.65 g/mol
Exact Mass328.00
IUPAC Name(2-hydroxyphenyl) 6-chloro-2,2-difluoro-1,3-benzodioxole-5-carboxylate
SMILESO=C(Oc1ccccc1O)c1cc2c(cc1Cl)OC(F)(F)O2
InChIInChI=1S/C14H7ClF2O5/c15-8-6-12-11(21-14(16,17)22-12)5-7(8)13(19)20-10-4-2-1-3-9(10)18/h1-6,18H
InChIKeyRZHUZRJGQXHGRK-UHFFFAOYSA-N
XLogP3.59
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.65
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-chlorophenyl) 5-chloro-2-hydroxybenzoate
CID 71318938
1-(2,2-difluoro-6-hydroxy-1,3-benzodioxol-5-yl)ethanone
CID 171799216
(2-hydroxyphenyl) 3-chlorobenzoate
CID 4525221
diphenyl 2,5-dichlorobenzene-1,4-dicarboxylate
CID 154094217
(2,4-dichlorophenyl) 2-hydroxybenzoate
CID 520433
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-hydroxybenzamide
CID 140627890
(2-hydroxyphenyl) 4-fluorobenzoate
CID 91711747
(2-hydroxyphenyl) 5-amino-1,2-thiazole-4-carboxylate
CID 117213515
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7484674
2-(5-chloro-2-hydroxybenzoyl)oxybenzoic acid
CID 54253001
(2,4-dihydroxyphenyl) 2-hydroxybenzoate
CID 69048208
(2-methoxycarbonylphenyl) 2,4-dichlorobenzoate
CID 837741

Frequently Asked Questions

What is the IUPAC name of (2-hydroxyphenyl) 6-chloro-2,2-difluoro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of (2-hydroxyphenyl) 6-chloro-2,2-difluoro-1,3-benzodioxole-5-carboxylate (CID 68818087) is (2-hydroxyphenyl) 6-chloro-2,2-difluoro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for (2-hydroxyphenyl) 6-chloro-2,2-difluoro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for (2-hydroxyphenyl) 6-chloro-2,2-difluoro-1,3-benzodioxole-5-carboxylate is O=C(Oc1ccccc1O)c1cc2c(cc1Cl)OC(F)(F)O2.
What is the InChIKey of (2-hydroxyphenyl) 6-chloro-2,2-difluoro-1,3-benzodioxole-5-carboxylate?
The InChIKey is RZHUZRJGQXHGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF2O5/c15-8-6-12-11(21-14(16,17)22-12)5-7(8)13(19)20-10-4-2-1-3-9(10)18/h1-6,18H.
What are the key properties of (2-hydroxyphenyl) 6-chloro-2,2-difluoro-1,3-benzodioxole-5-carboxylate?
(2-hydroxyphenyl) 6-chloro-2,2-difluoro-1,3-benzodioxole-5-carboxylate has a molecular weight of 328.65 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxyphenyl) 6-chloro-2,2-difluoro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 68818087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).